methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate

C22H23F2N5O4 — CID 162729034

IUPACmethyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3nc(C)ccc3n2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1
InChIInChI=1S/C22H23F2N5O4/c1-12-4-5-17-19(26-12)27-20(18-15(23)8-13(9-16(18)24)21(30)25-2)29(17)11-14-10-28(6-7-33-14)22(31)32-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,25,30)/t14-/m1/s1
InChIKeyFAXPNAQIYGBMHT-CQSZACIVSA-N
MW459.45 g/mol
LogP2.51
Rot. Bonds4

About methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 162729034) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
PubChem CID162729034
Molecular FormulaC22H23F2N5O4
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Namemethyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
SMILESCNC(=O)c1cc(F)c(-c2nc3nc(C)ccc3n2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1
InChIInChI=1S/C22H23F2N5O4/c1-12-4-5-17-19(26-12)27-20(18-15(23)8-13(9-16(18)24)21(30)25-2)29(17)11-14-10-28(6-7-33-14)22(31)32-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,25,30)/t14-/m1/s1
InChIKeyFAXPNAQIYGBMHT-CQSZACIVSA-N
XLogP2.51
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate (CID 162729034) is methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate is CNC(=O)c1cc(F)c(-c2nc3nc(C)ccc3n2C[C@H]2CN(C(=O)OC)CCO2)c(F)c1.
What is the InChIKey of methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is FAXPNAQIYGBMHT-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-12-4-5-17-19(26-12)27-20(18-15(23)8-13(9-16(18)24)21(30)25-2)29(17)11-14-10-28(6-7-33-14)22(31)32-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,25,30)/t14-/m1/s1.
What are the key properties of methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate?
methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 162729034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).